USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 135 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0166 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N VAL A 8 6.710 4.937 -12.148 1.00 71.44 N ATOM 134 CA VAL A 8 7.699 5.806 -12.774 1.00 62.33 C ATOM 135 C VAL A 8 9.047 5.702 -12.069 1.00 32.40 C ATOM 136 O VAL A 8 10.044 6.260 -12.528 1.00 72.43 O ATOM 137 CB VAL A 8 7.240 7.276 -12.766 1.00 20.10 C ATOM 138 CG1 VAL A 8 8.139 8.121 -13.656 1.00 13.23 C ATOM 139 CG2 VAL A 8 5.788 7.383 -13.206 1.00 72.51 C ATOM 0 HA VAL A 8 7.805 5.472 -13.806 1.00 62.33 H new ATOM 0 HB VAL A 8 7.316 7.657 -11.747 1.00 20.10 H new ATOM 0 HG11 VAL A 8 7.799 9.157 -13.638 1.00 13.23 H new ATOM 0 HG12 VAL A 8 9.165 8.069 -13.291 1.00 13.23 H new ATOM 0 HG13 VAL A 8 8.098 7.744 -14.678 1.00 13.23 H new ATOM 0 HG21 VAL A 8 5.480 8.429 -13.194 1.00 72.51 H new ATOM 0 HG22 VAL A 8 5.683 6.985 -14.215 1.00 72.51 H new ATOM 0 HG23 VAL A 8 5.158 6.812 -12.524 1.00 72.51 H new ATOM 149 N ILE A 9 9.069 4.984 -10.951 1.00 64.53 N ATOM 150 CA ILE A 9 10.295 4.805 -10.183 1.00 63.13 C ATOM 151 C ILE A 9 11.438 4.329 -11.074 1.00 53.13 C ATOM 152 O ILE A 9 12.603 4.635 -10.823 1.00 2.51 O ATOM 153 CB ILE A 9 10.099 3.796 -9.036 1.00 62.14 C ATOM 154 CG1 ILE A 9 11.331 3.776 -8.129 1.00 62.13 C ATOM 155 CG2 ILE A 9 9.823 2.408 -9.594 1.00 34.41 C ATOM 156 CD1 ILE A 9 10.997 3.648 -6.660 1.00 23.35 C ATOM 0 H ILE A 9 8.252 4.517 -10.557 1.00 64.53 H new ATOM 0 HA ILE A 9 10.547 5.778 -9.761 1.00 63.13 H new ATOM 0 HB ILE A 9 9.239 4.106 -8.442 1.00 62.14 H new ATOM 0 HG12 ILE A 9 11.974 2.945 -8.421 1.00 62.13 H new ATOM 0 HG13 ILE A 9 11.902 4.691 -8.285 1.00 62.13 H new ATOM 0 HG21 ILE A 9 9.687 1.706 -8.772 1.00 34.41 H new ATOM 0 HG22 ILE A 9 8.919 2.434 -10.203 1.00 34.41 H new ATOM 0 HG23 ILE A 9 10.665 2.089 -10.208 1.00 34.41 H new ATOM 0 HD11 ILE A 9 11.918 3.640 -6.077 1.00 23.35 H new ATOM 0 HD12 ILE A 9 10.380 4.492 -6.352 1.00 23.35 H new ATOM 0 HD13 ILE A 9 10.452 2.719 -6.490 1.00 23.35 H new ATOM 168 N TRP A 10 11.095 3.580 -12.116 1.00 42.43 N ATOM 169 CA TRP A 10 12.093 3.063 -13.047 1.00 15.54 C ATOM 170 C TRP A 10 12.932 4.195 -13.629 1.00 54.34 C ATOM 171 O TRP A 10 14.159 4.105 -13.689 1.00 33.25 O ATOM 172 CB TRP A 10 11.413 2.283 -14.173 1.00 41.42 C ATOM 173 CG TRP A 10 11.376 0.804 -13.933 1.00 43.44 C ATOM 174 CD1 TRP A 10 10.267 0.036 -13.721 1.00 65.10 C ATOM 175 CD2 TRP A 10 12.498 -0.083 -13.879 1.00 64.25 C ATOM 176 NE1 TRP A 10 10.633 -1.276 -13.538 1.00 72.13 N ATOM 177 CE2 TRP A 10 11.996 -1.376 -13.632 1.00 13.43 C ATOM 178 CE3 TRP A 10 13.878 0.087 -14.018 1.00 44.44 C ATOM 179 CZ2 TRP A 10 12.826 -2.488 -13.519 1.00 53.23 C ATOM 180 CZ3 TRP A 10 14.701 -1.017 -13.906 1.00 72.42 C ATOM 181 CH2 TRP A 10 14.173 -2.292 -13.660 1.00 13.35 C ATOM 0 H TRP A 10 10.135 3.317 -12.338 1.00 42.43 H new ATOM 0 HA TRP A 10 12.754 2.392 -12.498 1.00 15.54 H new ATOM 0 HB2 TRP A 10 10.394 2.650 -14.295 1.00 41.42 H new ATOM 0 HB3 TRP A 10 11.937 2.479 -15.109 1.00 41.42 H new ATOM 0 HD1 TRP A 10 9.252 0.405 -13.700 1.00 65.10 H new ATOM 0 HE1 TRP A 10 9.993 -2.050 -13.361 1.00 72.13 H new ATOM 0 HE3 TRP A 10 14.294 1.065 -14.210 1.00 44.44 H new ATOM 0 HZ2 TRP A 10 12.421 -3.471 -13.327 1.00 53.23 H new ATOM 0 HZ3 TRP A 10 15.769 -0.896 -14.010 1.00 72.42 H new ATOM 0 HH2 TRP A 10 14.842 -3.136 -13.580 1.00 13.35 H new ATOM 192 N LEU A 11 12.264 5.260 -14.059 1.00 11.45 N ATOM 193 CA LEU A 11 12.949 6.411 -14.637 1.00 1.11 C ATOM 194 C LEU A 11 13.585 7.270 -13.548 1.00 71.15 C ATOM 195 O LEU A 11 14.619 7.901 -13.767 1.00 3.14 O ATOM 196 CB LEU A 11 11.971 7.252 -15.459 1.00 71.33 C ATOM 197 CG LEU A 11 11.787 6.832 -16.918 1.00 43.23 C ATOM 198 CD1 LEU A 11 10.517 7.440 -17.493 1.00 30.34 C ATOM 199 CD2 LEU A 11 12.997 7.239 -17.747 1.00 2.35 C ATOM 0 H LEU A 11 11.249 5.350 -14.018 1.00 11.45 H new ATOM 0 HA LEU A 11 13.739 6.041 -15.291 1.00 1.11 H new ATOM 0 HB2 LEU A 11 10.998 7.225 -14.968 1.00 71.33 H new ATOM 0 HB3 LEU A 11 12.309 8.288 -15.440 1.00 71.33 H new ATOM 0 HG LEU A 11 11.695 5.747 -16.954 1.00 43.23 H new ATOM 0 HD11 LEU A 11 10.403 7.130 -18.532 1.00 30.34 H new ATOM 0 HD12 LEU A 11 9.657 7.099 -16.916 1.00 30.34 H new ATOM 0 HD13 LEU A 11 10.579 8.527 -17.444 1.00 30.34 H new ATOM 0 HD21 LEU A 11 12.849 6.932 -18.782 1.00 2.35 H new ATOM 0 HD22 LEU A 11 13.121 8.321 -17.703 1.00 2.35 H new ATOM 0 HD23 LEU A 11 13.890 6.756 -17.350 1.00 2.35 H new ATOM 211 N TYR A 12 12.961 7.287 -12.376 1.00 52.30 N ATOM 212 CA TYR A 12 13.465 8.069 -11.253 1.00 63.41 C ATOM 213 C TYR A 12 14.633 7.358 -10.576 1.00 63.01 C ATOM 214 O TYR A 12 15.278 7.910 -9.685 1.00 45.41 O ATOM 215 CB TYR A 12 12.349 8.321 -10.238 1.00 25.32 C ATOM 216 CG TYR A 12 11.190 9.113 -10.797 1.00 54.21 C ATOM 217 CD1 TYR A 12 11.396 10.114 -11.739 1.00 33.42 C ATOM 218 CD2 TYR A 12 9.887 8.861 -10.384 1.00 60.53 C ATOM 219 CE1 TYR A 12 10.339 10.841 -12.252 1.00 30.53 C ATOM 220 CE2 TYR A 12 8.824 9.581 -10.893 1.00 10.51 C ATOM 221 CZ TYR A 12 9.055 10.571 -11.826 1.00 21.31 C ATOM 222 OH TYR A 12 8.000 11.292 -12.336 1.00 34.44 O ATOM 0 H TYR A 12 12.105 6.768 -12.178 1.00 52.30 H new ATOM 0 HA TYR A 12 13.819 9.025 -11.638 1.00 63.41 H new ATOM 0 HB2 TYR A 12 11.980 7.363 -9.871 1.00 25.32 H new ATOM 0 HB3 TYR A 12 12.762 8.853 -9.381 1.00 25.32 H new ATOM 0 HD1 TYR A 12 12.400 10.327 -12.076 1.00 33.42 H new ATOM 0 HD2 TYR A 12 9.703 8.089 -9.652 1.00 60.53 H new ATOM 0 HE1 TYR A 12 10.517 11.616 -12.982 1.00 30.53 H new ATOM 0 HE2 TYR A 12 7.818 9.370 -10.563 1.00 10.51 H new ATOM 0 HH TYR A 12 7.164 10.977 -11.933 1.00 34.44 H new ATOM 232 N SER A 13 14.899 6.129 -11.006 1.00 64.15 N ATOM 233 CA SER A 13 15.987 5.340 -10.441 1.00 23.41 C ATOM 234 C SER A 13 16.868 4.759 -11.544 1.00 13.35 C ATOM 235 O SER A 13 17.528 3.738 -11.353 1.00 55.21 O ATOM 236 CB SER A 13 15.429 4.211 -9.572 1.00 13.33 C ATOM 237 OG SER A 13 16.107 4.141 -8.329 1.00 53.33 O ATOM 0 H SER A 13 14.376 5.658 -11.744 1.00 64.15 H new ATOM 0 HA SER A 13 16.596 5.999 -9.822 1.00 23.41 H new ATOM 0 HB2 SER A 13 14.365 4.372 -9.401 1.00 13.33 H new ATOM 0 HB3 SER A 13 15.527 3.261 -10.097 1.00 13.33 H new ATOM 0 HG SER A 13 15.731 3.413 -7.792 1.00 53.33 H new ATOM 243 N ALA A 14 16.872 5.419 -12.697 1.00 74.44 N ATOM 244 CA ALA A 14 17.672 4.971 -13.831 1.00 35.45 C ATOM 245 C ALA A 14 18.753 5.988 -14.175 1.00 45.34 C ATOM 246 O ALA A 14 19.881 5.622 -14.508 1.00 51.12 O ATOM 247 CB ALA A 14 16.781 4.715 -15.037 1.00 53.13 C ATOM 0 H ALA A 14 16.330 6.266 -12.871 1.00 74.44 H new ATOM 0 HA ALA A 14 18.163 4.039 -13.552 1.00 35.45 H new ATOM 0 HB1 ALA A 14 17.391 4.381 -15.876 1.00 53.13 H new ATOM 0 HB2 ALA A 14 16.049 3.945 -14.792 1.00 53.13 H new ATOM 0 HB3 ALA A 14 16.263 5.635 -15.308 1.00 53.13 H new ATOM 253 N PHE A 15 18.403 7.268 -14.094 1.00 63.34 N ATOM 254 CA PHE A 15 19.345 8.339 -14.400 1.00 34.32 C ATOM 255 C PHE A 15 20.247 8.627 -13.204 1.00 22.03 C ATOM 256 O PHE A 15 21.113 9.500 -13.262 1.00 41.21 O ATOM 257 CB PHE A 15 18.592 9.609 -14.803 1.00 31.53 C ATOM 258 CG PHE A 15 18.461 9.782 -16.289 1.00 25.01 C ATOM 259 CD1 PHE A 15 19.529 10.244 -17.042 1.00 71.30 C ATOM 260 CD2 PHE A 15 17.272 9.483 -16.933 1.00 32.21 C ATOM 261 CE1 PHE A 15 19.411 10.405 -18.410 1.00 22.14 C ATOM 262 CE2 PHE A 15 17.148 9.642 -18.300 1.00 63.44 C ATOM 263 CZ PHE A 15 18.220 10.102 -19.040 1.00 11.42 C ATOM 0 H PHE A 15 17.475 7.589 -13.819 1.00 63.34 H new ATOM 0 HA PHE A 15 19.968 8.015 -15.233 1.00 34.32 H new ATOM 0 HB2 PHE A 15 17.597 9.588 -14.359 1.00 31.53 H new ATOM 0 HB3 PHE A 15 19.108 10.475 -14.389 1.00 31.53 H new ATOM 0 HD1 PHE A 15 20.463 10.481 -16.555 1.00 71.30 H new ATOM 0 HD2 PHE A 15 16.431 9.121 -16.360 1.00 32.21 H new ATOM 0 HE1 PHE A 15 20.250 10.768 -18.986 1.00 22.14 H new ATOM 0 HE2 PHE A 15 16.214 9.407 -18.789 1.00 63.44 H new ATOM 0 HZ PHE A 15 18.127 10.224 -20.109 1.00 11.42 H new ATOM 273 N ARG A 16 20.037 7.887 -12.120 1.00 25.01 N ATOM 274 CA ARG A 16 20.830 8.064 -10.909 1.00 62.51 C ATOM 275 C ARG A 16 21.702 6.839 -10.646 1.00 74.24 C ATOM 276 O ARG A 16 22.876 6.962 -10.302 1.00 43.34 O ATOM 277 CB ARG A 16 19.917 8.320 -9.709 1.00 31.21 C ATOM 278 CG ARG A 16 19.702 9.795 -9.411 1.00 75.35 C ATOM 279 CD ARG A 16 18.232 10.106 -9.172 1.00 44.14 C ATOM 280 NE ARG A 16 17.507 10.316 -10.422 1.00 50.43 N ATOM 281 CZ ARG A 16 16.291 10.847 -10.486 1.00 33.21 C ATOM 282 NH1 ARG A 16 15.667 11.219 -9.376 1.00 44.15 N ATOM 283 NH2 ARG A 16 15.696 11.006 -11.661 1.00 53.22 N ATOM 0 H ARG A 16 19.325 7.160 -12.056 1.00 25.01 H new ATOM 0 HA ARG A 16 21.480 8.927 -11.053 1.00 62.51 H new ATOM 0 HB2 ARG A 16 18.951 7.850 -9.892 1.00 31.21 H new ATOM 0 HB3 ARG A 16 20.344 7.839 -8.829 1.00 31.21 H new ATOM 0 HG2 ARG A 16 20.283 10.078 -8.533 1.00 75.35 H new ATOM 0 HG3 ARG A 16 20.071 10.393 -10.244 1.00 75.35 H new ATOM 0 HD2 ARG A 16 17.773 9.286 -8.620 1.00 44.14 H new ATOM 0 HD3 ARG A 16 18.146 10.996 -8.549 1.00 44.14 H new ATOM 0 HE ARG A 16 17.959 10.040 -11.294 1.00 50.43 H new ATOM 0 HH11 ARG A 16 16.121 11.098 -8.471 1.00 44.15 H new ATOM 0 HH12 ARG A 16 14.733 11.626 -9.428 1.00 44.15 H new ATOM 0 HH21 ARG A 16 16.172 10.720 -12.517 1.00 53.22 H new ATOM 0 HH22 ARG A 16 14.762 11.414 -11.709 1.00 53.22 H new ATOM 297 N GLY A 17 21.117 5.656 -10.811 1.00 15.14 N ATOM 298 CA GLY A 17 21.854 4.426 -10.586 1.00 53.34 C ATOM 299 C GLY A 17 22.542 3.926 -11.841 1.00 31.01 C ATOM 300 O GLY A 17 22.967 2.773 -11.906 1.00 65.44 O ATOM 0 H GLY A 17 20.146 5.528 -11.096 1.00 15.14 H new ATOM 0 HA2 GLY A 17 22.599 4.589 -9.807 1.00 53.34 H new ATOM 0 HA3 GLY A 17 21.172 3.659 -10.219 1.00 53.34 H new ATOM 304 N VAL A 18 22.650 4.795 -12.841 1.00 65.21 N ATOM 305 CA VAL A 18 23.291 4.435 -14.100 1.00 62.33 C ATOM 306 C VAL A 18 24.053 5.618 -14.687 1.00 61.42 C ATOM 307 O VAL A 18 24.487 5.579 -15.838 1.00 70.11 O ATOM 308 CB VAL A 18 22.261 3.938 -15.132 1.00 42.54 C ATOM 309 CG1 VAL A 18 22.955 3.201 -16.267 1.00 61.42 C ATOM 310 CG2 VAL A 18 21.223 3.050 -14.464 1.00 22.02 C ATOM 0 H VAL A 18 22.302 5.753 -12.804 1.00 65.21 H new ATOM 0 HA VAL A 18 23.991 3.629 -13.880 1.00 62.33 H new ATOM 0 HB VAL A 18 21.748 4.803 -15.553 1.00 42.54 H new ATOM 0 HG11 VAL A 18 22.211 2.857 -16.986 1.00 61.42 H new ATOM 0 HG12 VAL A 18 23.656 3.873 -16.763 1.00 61.42 H new ATOM 0 HG13 VAL A 18 23.496 2.344 -15.867 1.00 61.42 H new ATOM 0 HG21 VAL A 18 20.504 2.708 -15.208 1.00 22.02 H new ATOM 0 HG22 VAL A 18 21.717 2.189 -14.014 1.00 22.02 H new ATOM 0 HG23 VAL A 18 20.704 3.616 -13.690 1.00 22.02 H new ATOM 320 N GLN A 19 24.212 6.667 -13.888 1.00 10.52 N ATOM 321 CA GLN A 19 24.922 7.862 -14.329 1.00 11.32 C ATOM 322 C GLN A 19 25.926 8.319 -13.276 1.00 24.52 C ATOM 323 O GLN A 19 27.132 8.118 -13.425 1.00 25.52 O ATOM 324 CB GLN A 19 23.931 8.989 -14.627 1.00 60.24 C ATOM 325 CG GLN A 19 24.597 10.293 -15.034 1.00 43.14 C ATOM 326 CD GLN A 19 23.607 11.317 -15.554 1.00 63.23 C ATOM 327 OE1 GLN A 19 23.139 11.224 -16.690 1.00 5.15 O ATOM 328 NE2 GLN A 19 23.282 12.301 -14.724 1.00 43.13 N ATOM 0 H GLN A 19 23.859 6.714 -12.932 1.00 10.52 H new ATOM 0 HA GLN A 19 25.466 7.614 -15.241 1.00 11.32 H new ATOM 0 HB2 GLN A 19 23.259 8.670 -15.424 1.00 60.24 H new ATOM 0 HB3 GLN A 19 23.317 9.165 -13.744 1.00 60.24 H new ATOM 0 HG2 GLN A 19 25.127 10.709 -14.177 1.00 43.14 H new ATOM 0 HG3 GLN A 19 25.343 10.091 -15.803 1.00 43.14 H new ATOM 0 HE21 GLN A 19 23.694 12.339 -13.792 1.00 43.13 H new ATOM 0 HE22 GLN A 19 22.620 13.019 -15.019 1.00 43.13 H new ATOM 337 N LEU A 20 25.422 8.934 -12.212 1.00 22.32 N ATOM 338 CA LEU A 20 26.276 9.419 -11.133 1.00 14.21 C ATOM 339 C LEU A 20 26.740 8.268 -10.246 1.00 44.43 C ATOM 340 O LEU A 20 27.698 8.404 -9.484 1.00 42.32 O ATOM 341 CB LEU A 20 25.528 10.456 -10.292 1.00 44.03 C ATOM 342 CG LEU A 20 24.163 10.027 -9.755 1.00 73.51 C ATOM 343 CD1 LEU A 20 24.252 9.695 -8.274 1.00 10.45 C ATOM 344 CD2 LEU A 20 23.127 11.115 -9.999 1.00 24.12 C ATOM 0 H LEU A 20 24.427 9.109 -12.073 1.00 22.32 H new ATOM 0 HA LEU A 20 27.154 9.886 -11.579 1.00 14.21 H new ATOM 0 HB2 LEU A 20 26.158 10.731 -9.446 1.00 44.03 H new ATOM 0 HB3 LEU A 20 25.393 11.354 -10.895 1.00 44.03 H new ATOM 0 HG LEU A 20 23.850 9.130 -10.289 1.00 73.51 H new ATOM 0 HD11 LEU A 20 23.271 9.392 -7.909 1.00 10.45 H new ATOM 0 HD12 LEU A 20 24.962 8.881 -8.126 1.00 10.45 H new ATOM 0 HD13 LEU A 20 24.588 10.574 -7.724 1.00 10.45 H new ATOM 0 HD21 LEU A 20 22.161 10.792 -9.610 1.00 24.12 H new ATOM 0 HD22 LEU A 20 23.434 12.030 -9.493 1.00 24.12 H new ATOM 0 HD23 LEU A 20 23.042 11.303 -11.069 1.00 24.12 H new ATOM 356 N THR A 21 26.057 7.133 -10.352 1.00 54.10 N ATOM 357 CA THR A 21 26.399 5.958 -9.561 1.00 65.12 C ATOM 358 C THR A 21 27.067 4.892 -10.422 1.00 23.40 C ATOM 359 O THR A 21 27.806 4.046 -9.917 1.00 63.15 O ATOM 360 CB THR A 21 25.154 5.352 -8.887 1.00 63.51 C ATOM 361 OG1 THR A 21 24.380 6.385 -8.268 1.00 61.02 O ATOM 362 CG2 THR A 21 25.553 4.317 -7.846 1.00 35.42 C ATOM 0 H THR A 21 25.263 7.003 -10.979 1.00 54.10 H new ATOM 0 HA THR A 21 27.095 6.288 -8.790 1.00 65.12 H new ATOM 0 HB THR A 21 24.555 4.861 -9.654 1.00 63.51 H new ATOM 0 HG1 THR A 21 23.908 6.897 -8.957 1.00 61.02 H new ATOM 0 HG21 THR A 21 24.657 3.903 -7.383 1.00 35.42 H new ATOM 0 HG22 THR A 21 26.117 3.517 -8.326 1.00 35.42 H new ATOM 0 HG23 THR A 21 26.171 4.789 -7.082 1.00 35.42 H new ATOM 370 N TYR A 22 26.803 4.938 -11.723 1.00 24.30 N ATOM 371 CA TYR A 22 27.378 3.974 -12.654 1.00 30.20 C ATOM 372 C TYR A 22 28.902 3.994 -12.588 1.00 0.51 C ATOM 373 O TYR A 22 29.546 2.947 -12.551 1.00 63.24 O ATOM 374 CB TYR A 22 26.914 4.272 -14.081 1.00 1.33 C ATOM 375 CG TYR A 22 27.689 3.520 -15.139 1.00 52.01 C ATOM 376 CD1 TYR A 22 27.758 2.132 -15.122 1.00 42.32 C ATOM 377 CD2 TYR A 22 28.352 4.197 -16.155 1.00 61.42 C ATOM 378 CE1 TYR A 22 28.465 1.441 -16.087 1.00 23.34 C ATOM 379 CE2 TYR A 22 29.060 3.513 -17.125 1.00 3.34 C ATOM 380 CZ TYR A 22 29.114 2.136 -17.086 1.00 22.51 C ATOM 381 OH TYR A 22 29.820 1.451 -18.049 1.00 12.21 O ATOM 0 H TYR A 22 26.195 5.632 -12.157 1.00 24.30 H new ATOM 0 HA TYR A 22 27.033 2.981 -12.367 1.00 30.20 H new ATOM 0 HB2 TYR A 22 25.857 4.022 -14.170 1.00 1.33 H new ATOM 0 HB3 TYR A 22 27.005 5.342 -14.268 1.00 1.33 H new ATOM 0 HD1 TYR A 22 27.251 1.585 -14.341 1.00 42.32 H new ATOM 0 HD2 TYR A 22 28.313 5.276 -16.187 1.00 61.42 H new ATOM 0 HE1 TYR A 22 28.509 0.362 -16.059 1.00 23.34 H new ATOM 0 HE2 TYR A 22 29.568 4.054 -17.909 1.00 3.34 H new ATOM 0 HH TYR A 22 30.216 2.088 -18.679 1.00 12.21 H new ATOM 391 N GLU A 23 29.471 5.196 -12.572 1.00 70.14 N ATOM 392 CA GLU A 23 30.919 5.354 -12.511 1.00 23.31 C ATOM 393 C GLU A 23 31.506 4.548 -11.355 1.00 72.24 C ATOM 394 O GLU A 23 32.398 3.722 -11.550 1.00 22.22 O ATOM 395 CB GLU A 23 31.287 6.831 -12.356 1.00 25.25 C ATOM 396 CG GLU A 23 31.907 7.438 -13.603 1.00 52.10 C ATOM 397 CD GLU A 23 33.079 6.630 -14.125 1.00 2.42 C ATOM 398 OE1 GLU A 23 33.651 5.841 -13.344 1.00 74.34 O ATOM 399 OE2 GLU A 23 33.425 6.788 -15.315 1.00 11.25 O ATOM 0 H GLU A 23 28.951 6.073 -12.600 1.00 70.14 H new ATOM 0 HA GLU A 23 31.340 4.978 -13.444 1.00 23.31 H new ATOM 0 HB2 GLU A 23 30.391 7.394 -12.095 1.00 25.25 H new ATOM 0 HB3 GLU A 23 31.984 6.938 -11.525 1.00 25.25 H new ATOM 0 HG2 GLU A 23 31.148 7.514 -14.381 1.00 52.10 H new ATOM 0 HG3 GLU A 23 32.240 8.452 -13.382 1.00 52.10 H new